7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid

C12H9NO3S — CID 115007566

IUPAC7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2sc3ccc(O)cc3c21
InChIInChI=1S/C12H9NO3S/c1-13-8(12(15)16)5-10-11(13)7-4-6(14)2-3-9(7)17-10/h2-5,14H,1H3,(H,15,16)
InChIKeyXPWNYWYBUOODHT-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.80
Rot. Bonds1

About 7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid

7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 115007566) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid
PubChem CID115007566
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2sc3ccc(O)cc3c21
InChIInChI=1S/C12H9NO3S/c1-13-8(12(15)16)5-10-11(13)7-4-6(14)2-3-9(7)17-10/h2-5,14H,1H3,(H,15,16)
InChIKeyXPWNYWYBUOODHT-UHFFFAOYSA-N
XLogP2.80
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-hydroxy-1-methyl-[1]benzofuro[3,2-b]pyrrole-2-carboxylic acid
CID 115007558
1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid
CID 10825168
3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84809916
5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid
CID 130913412
5-hydroxy-1,4-dimethylpyrrolo[3,2-b]indole-2-carboxylic acid
CID 115007397
1-methyl-4-oxo-8-propan-2-ylquinoline-2-carboxylic acid
CID 82244120
2-amino-2-(5-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115072967
6-hydroxy-1-propan-2-ylindole-2-carboxylic acid
CID 83917476
7-ethyl-1-methylindole-2-carboxylic acid
CID 131582394
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
3-methyl-2-propan-2-yl-1-benzothiophen-5-ol
CID 58448893
1-methyl-7-phenylindole-2-carboxylic acid
CID 171663138

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid (CID 115007566) is 7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid is Cn1c(C(=O)O)cc2sc3ccc(O)cc3c21.
What is the InChIKey of 7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is XPWNYWYBUOODHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c1-13-8(12(15)16)5-10-11(13)7-4-6(14)2-3-9(7)17-10/h2-5,14H,1H3,(H,15,16).
What are the key properties of 7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid?
7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 247.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 115007566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).